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Valence bond theory is improved by incorporating extensive ionic-covalent resonance; molecular orbital theory is enhanced by allowing for a variety of occupation schemes for molecular orbitals (the procedure of configuration interaction).
Using the ADF facilities of orbital population control and fractional occupation schemes, we devised two simple ways to estimate 10Dq parameters by numerical experiments that simulate the effects of Ligand Field stabilization and electron promotion.
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A Methfessel−Paxton(42) occupation scheme with a broadening of 0.2 eV was used.
A Gaussian occupation scheme with a smearing of 0.1 eV was used throughout.
A Methfessel−Paxton occupation scheme with a broadening of 0.2 eV was used.
Socioeconomic status was defined according to The International Standard Classification of Occupation scheme.
The two groups represented blue-collar and white-collar occupation respectively and they were defined by The International Standard Classification of Occupation scheme [ 21], which holds nine major categories.
SES was redefined and now based on the male or female parent of the household with the highest status according to The International Standard Classification of Occupation scheme.
The paper sets out an approach based on common and widely available occupation classification schemes such as the UK Standard Occupation Classification SOCC).
Design Replication of repeated cross sectional analysis from the original paper, using the same source (the General Household Survey) and occupation coding scheme, but extended from the period 1973-93 to 1973-2009, and including women as well as men.
Social class was collected based on self-report and classified according to the Registrar General's occupation based scheme into non-manual (I, II and III non-manual) and manual classes (III manual, IV and V) [ 44].
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